2-NAPHTHALENESULFONIC ACID, 6-[[2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULFOPHENYL)AZO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072867

Structure

InChI Key WVNXEHATLOGIKX-UHFFFAOYSA-N
Smiles Oc1c(cc(cc1NN=C1C(=O)c2c(ccc(NN=C3C=CC(=O)C(=NNc4ccc(cc4)[N+](=O)[O-])C3=O)c2)C=C1S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C28H18N8O14S2/c37-22-8-7-19(28(40)24(22)33-29-14-3-5-16(6-4-14)35(41)42)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44/h1-12,29-30,32,39H,(H,45,46,47)(H,48,49,50)/b31-19+,33-24+,34-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H18N8O14S2
Molecular Weight 754.04
AlogP 0.8
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 339.63
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 80301-65-1
NORMAN SUSDAT
ChemSpider 21163377.0
CONTENTS